NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441149 |
2kal   |
16834 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kal
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 1.844
_Stereo_assign_list.Total_e_high_states 60.407
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 DG Q2' 11 no 100.0 99.2 2.519 2.539 0.020 7 0 no 0.134 0 0
1 2 DC Q2' 5 no 100.0 98.7 4.548 4.606 0.058 9 0 no 0.234 0 0
1 3 DG Q2' 22 no 100.0 96.8 0.946 0.977 0.032 2 0 no 0.226 0 0
1 4 DA Q2' 8 no 100.0 93.3 3.022 3.238 0.216 8 0 no 0.461 0 0
1 5 DG Q2' 14 no 100.0 98.8 2.438 2.469 0.030 6 0 no 0.150 0 0
1 7 DT Q2' 4 no 100.0 99.0 4.634 4.680 0.047 9 0 no 0.149 0 0
1 8 DC Q2' 10 no 100.0 93.2 6.215 6.669 0.454 7 0 yes 0.750 0 12
1 9 DT Q2' 1 no 100.0 94.3 1.933 2.050 0.117 10 0 no 0.316 0 0
1 10 DG Q2' 19 no 100.0 86.4 0.049 0.057 0.008 4 0 no 0.197 0 0
1 11 DC Q2' 3 no 100.0 99.6 6.218 6.242 0.024 9 0 no 0.133 0 0
1 12 DG Q2' 18 no 100.0 99.2 1.541 1.553 0.012 4 0 no 0.140 0 0
2 1 DC Q2' 2 no 100.0 98.3 2.334 2.374 0.039 9 0 no 0.201 0 0
2 2 DG Q2' 21 no 100.0 99.4 1.147 1.154 0.007 2 0 no 0.092 0 0
2 3 DC Q2' 13 no 100.0 92.5 0.711 0.769 0.058 6 0 no 0.237 0 0
2 4 DA Q2' 7 no 100.0 64.9 0.260 0.401 0.140 8 0 no 0.236 0 0
2 5 DG Q2' 17 no 100.0 99.9 2.366 2.368 0.002 5 0 no 0.081 0 0
2 7 DT Q2' 6 no 100.0 96.8 3.464 3.579 0.115 8 0 no 0.352 0 0
2 8 DC Q2' 20 no 100.0 99.5 3.554 3.571 0.018 3 0 no 0.225 0 0
2 9 DT Q2' 16 no 100.0 92.7 1.564 1.688 0.124 5 0 no 0.338 0 0
2 10 DC Q2' 9 no 100.0 97.4 5.550 5.698 0.148 7 0 no 0.252 0 0
2 11 DG Q2' 12 no 100.0 76.4 0.520 0.682 0.161 6 0 no 0.241 0 0
2 12 DC Q2' 15 no 100.0 99.5 3.028 3.042 0.014 5 0 no 0.122 0 0
stop_
save_
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